Crystallography Open Database

Information card for entry 7158111

Preview

Coordinates	7158111.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-isopropyl-1-phenyl-2-(trifluoromethylsulfonyl)-1,2-dihydropyrazol-5-one
Formula	C13 H13 F3 N2 O3 S
Calculated formula	C13 H13 F3 N2 O3 S
SMILES	N1(N(C(=CC1=O)C(C)C)S(=O)(=O)C(F)(F)F)c1ccccc1
Title of publication	<i>N</i>-Triflination of pyrazolones: a new method for N-S bond formation.
Authors of publication	Panigrahi, Ahwan; Muniraj, Nachimuthu; Prabhu, Kandikere Ramaiah
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	25
Pages of publication	5534 - 5538
a	8.607 ± 0.0005 Å
b	14.6316 ± 0.0008 Å
c	22.5134 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2835.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.153
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
267238 (current)	2021-07-05	cif/ Updating files of 7158111 Original log message: Adding full bibliography for 7158111.cif.	7158111.cif
265698	2021-06-03	cif/ Adding structures of 7158111 via cif-deposit CGI script.	7158111.cif